95946
  -OEChem-01272017563D

 29 29  0     0  0  0  0  0  0999 V2000
   -4.6874   -0.7908    0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    1.4699    0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -0.7204   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227   -0.3088   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    0.3067   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    0.7458    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -0.4588   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    0.1038    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    0.8635   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.5090   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    0.0717    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    1.1264   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -1.2461    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.3461    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -0.9683   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.9448    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.9090   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    0.9713    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.4241    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    1.3510   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -1.6923   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -0.5611   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    0.8736    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911   -0.4804    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    1.7153   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.5424   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    2.1600   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -2.0968    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486   -0.5949    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02977

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YCCRFDDXAVMSLM-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCCNC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)

> <INCHI_KEY>
YCCRFDDXAVMSLM-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.246

> <EXACT_MASS>
193.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995477525585552

> <JCHEM_AVERAGE_POLARIZABILITY>
21.730874683185306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(butylamino)benzoic acid

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.157445932904733

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.865293138972498

> <JCHEM_PKA_STRONGEST_BASIC>
3.3627842270315287

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
57.381600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(butylamino)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$